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Compound Detail

CHEMBL411662

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O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411662
Phase Preclinical
Structure Type MOL
InChI Key MXQJCXBZZGUBSZ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
4.09
ALogP
5
HBA
3
HBD
91.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN2O4
MW 420.85
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase
CHEMBL5491
 IC50 8.05 8.05 8.9 4
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.77 6.77 170.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.6 6.6 250.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.19 6.19 650.0 1
HT-29
CHEMBL384
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase IC50 = 9.0 nM 8.05 Inhibition of human Wee1 18191399
Wee1-like protein kinase IC50 = 9.0 nM 8.05 Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... 17869387
Wee1-like protein kinase IC50 = 8.913 nM 8.05 Inhibition of human Wee1 18976834
Wee1-like protein kinase IC50 = 9.0 nM 8.05 Inhibition of human Wee1 18976834
Serine/threonine-protein kinase Chk1 IC50 = 170.0 nM 6.77 Inhibition of Chk1 18191399
Serine/threonine-protein kinase Chk1 IC50 = 170.0 nM 6.77 Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... 17869387
Cyclin-dependent kinase 1 IC50 = 250.0 nM 6.6 Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl... 18191399
Cyclin-dependent kinase 1 IC50 = 250.0 nM 6.6 Inhibition of Cdc2 Tyr15 phosphorylation in human HT29 cells by Western blot 17869387
HT-29 IC50 = 650.0 nM 6.19 Inhibition of human Cdc2/cyclin B-mediated histone H1 kinase phosphorylation in ... 18191399
Cyclin-dependent kinase 1/cyclin B1 IC50 = 650.0 nM 6.19 Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation... 17869387

Literature References

PubMed DOI Target Context # Activities
17869387 10.1016/j.ejmech.2007.07.016 Unchecked 7
18976834 10.1016/j.ejmech.2008.09.027 Wee1-like protein kinase 2
17869387 10.1016/j.ejmech.2007.07.016 Serine/threonine-protein kinase Chk1 2
17869387 10.1016/j.ejmech.2007.07.016 MAP kinase-activated protein kinase 2 2
17869387 10.1016/j.ejmech.2007.07.016 HT-29 2
17869387 10.1016/j.ejmech.2007.07.016 Cyclin-dependent kinase 1 1
17869387 10.1016/j.ejmech.2007.07.016 MAP kinase-activated protein kinase 5 1
17869387 10.1016/j.ejmech.2007.07.016 Ribosomal protein S6 kinase alpha-5 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 13 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 12 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 11 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 14 1
17869387 10.1016/j.ejmech.2007.07.016 Dual specificity mitogen-activated protein kinase kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 Wee1-like protein kinase 1
17869387 10.1016/j.ejmech.2007.07.016 Cyclin-dependent kinase 1/cyclin B1 1
17869387 10.1016/j.ejmech.2007.07.016 No relevant target 1
17869387 10.1016/j.ejmech.2007.07.016 Wee1-like protein kinase 1
18191399 10.1016/j.bmcl.2007.12.046 No relevant target 1
18191399 10.1016/j.bmcl.2007.12.046 Cyclin-dependent kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 HT-29 1

Data from ChEMBL 36 via Core Engine